PubChemLite - Senexin b (C27H26N6O)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C(=O)C2=CC3=C(C=C2)C=C(C=C3)CCNC4=NC=NC5=C4C=C(C=C5)C#N

InChI

InChI=1S/C27H26N6O/c1-32-10-12-33(13-11-32)27(34)23-6-5-21-14-19(2-4-22(21)16-23)8-9-29-26-24-15-20(17-28)3-7-25(24)30-18-31-26/h2-7,14-16,18H,8-13H2,1H3,(H,29,30,31)

InChIKey

VNADJTWHOAMTLY-UHFFFAOYSA-N

Compound name

4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	451.22408	211.9
[M+Na]+	473.20602	219.6
[M-H]-	449.20952	213.1
[M+NH4]+	468.25062	214.4
[M+K]+	489.17996	207.4
[M+H-H2O]+	433.21406	191.1
[M+HCOO]-	495.21500	220.2
[M+CH3COO]-	509.23065	215.4
[M+Na-2H]-	471.19147	214.0
[M]+	450.21625	203.9
[M]-	450.21735	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.22408

211.9

[M+Na]+

473.20602

219.6

[M-H]-

449.20952

213.1

[M+NH4]+

468.25062

214.4

[M+K]+

489.17996

207.4

[M+H-H2O]+

433.21406

191.1

[M+HCOO]-

495.21500

220.2

[M+CH3COO]-

509.23065

215.4

[M+Na-2H]-

471.19147

214.0

[M]+

450.21625

203.9

[M]-

450.21735

203.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Senexin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe